CID 22250249

1,7-dichloro-4-methoxyisoquinoline

Structural Information

Molecular Formula
C10H7Cl2NO
SMILES
COC1=CN=C(C2=C1C=CC(=C2)Cl)Cl
InChI
InChI=1S/C10H7Cl2NO/c1-14-9-5-13-10(12)8-4-6(11)2-3-7(8)9/h2-5H,1H3
InChIKey
HOBCGPSQZNVUSJ-UHFFFAOYSA-N
Compound name
1,7-dichloro-4-methoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

226.99046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.997736 141.3
[M+Na]+ 249.979678 153.6
[M-H]- 225.983184 144.4
[M+NH4]+ 245.024283 161.1
[M+K]+ 265.953618 148.1
[M+H-H2O]+ 209.987720 136.2
[M+HCOO]- 271.988661 154.5
[M+CH3COO]- 286.004311 155.0
[M+Na-2H]- 247.965126 148.9
[M]+ 226.98991142 146.5
[M]- 226.99100858 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe